GENERAL INFO

Title: 000291471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N4O4S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2166.46474524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0323 -0.1337 -2.3309 2.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1000 -195.1084 -205.1619 47.9656 -0.1561 1.0625

JOB |

Energies

Energy Value Units
SCF Done: -2166.46475523 Eh
Zero-point correction 0.422205 Eh
Thermal correction to Energy 0.455067 Eh
Thermal correction to Enthalpy 0.456011 Eh
Thermal correction to Gibbs Free Energy 0.352710 Eh
Sum of electronic and zero-point Energies -2166.042551 Eh
Sum of electronic and thermal Energies -2166.009688 Eh
Sum of electronic and thermal Enthalpies -2166.008744 Eh
Sum of electronic and thermal Free Energies -2166.112045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 -0.0184 -2.3346 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9372 -192.3134 -204.7382 49.2135 0.3019 -0.1180

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